Nanotechnology & computational chemistry

Nanotechnology researchers will find various useful computational tools in the Amsterdam Modeling Suite.

Our ADF molecular DFT code is a powerful tool for studying optical properties of nanoparticles, due to efficient and accurate treatment of relativity, making use of symmetry, fast TDDFT methods, and specialized exchange-correlation potentials. Advanced methods are available for environments and multi-level calculations.

Surface-enhanced Raman spectra (SERS), as well as hyper-Raman (SEHRS) and optical active (SEROA) spectra of molecules on large metallic nanoparticles are accessible through the DIM/QM methodology.

With DFTB and its time-dependent extension TDDFTB, spectroscopic and dynamical properties of very large nanoparticles such as quantum dots are possible, including excited state dynamics and charge transport with non-equilibrium Greens functions (NEGF).

ReaxFF has been used widely in nanotechnology. For example carbon nanotube formation, nanoparticle aggregation and Pd nanocatalysts under operating conditions with grand-canonical Monte Carlo (GCMC).

Molecule gun & NEGF with ADFGUI

Key features and benefits:

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